A three-dimensional quantitative structure-activity relationship (3D QSAR) of 44 structurally and functionally diverse series of 1- (Naphthylalkylimidazoles) as antiepileptic agents was studied using the Comparative molecular similarity indices analysis (CoMSIA) method. A training set containing 34 molecules served to establish the models. The optimum CoMSIA model obtained for the training set ...

This paper provides an overview of recently developed two dimensional (2D) fragment-based QSAR methods as well as other multi-dimensional approaches. In particular, we present recent fragment-based QSAR methods such as fragment-similarity-based QSAR (FS-QSAR), fragment-based QSAR (FB-QSAR), Hologram QSAR (HQSAR), and top priority fragment QSAR in addition to 3D- and nD-QSAR methods such as comp...

Abstract Quantitative structure activity relationships (QSAR) modelling is a well-known computational tool, often used in wide variety of applications. Yet one the major drawbacks conventional QSAR that models are set up based on limited number experimental and/or theoretical conditions. To overcome this, so-called multitasking or multitarget (mt-QSAR) approaches have emerged as new tools able ...

Multivariate Image Analysis applied in Quantitative Structure-Activity Relationship (MIA-QSAR) is a simple method to achieve, at least in a variety of examples, QSAR models with predictive abilities comparable to those of sophisticated tridimensional methodologies. MIA-QSAR is based on the correlation between properties (e.g. biological activities) and chemical descriptors, which are pixels of ...

QSAR for honey bee acute contact toxicity (ester derivatives) 1.2.Other related models: QSAR for honey bee acute contact toxicity (amine derivatives) QSAR for honey bee acute contact toxicity (amide derivatives) QSAR for honey bee acute contact toxicity (ether derivatives not containing amide groups) 1.3.Software coding the model: QSARModel 3.5.0 Molcode Ltd., Turu 2, Tartu, 51014, Estonia http...

Benzo[c]phenanthridine (BCP) derivatives were identified as topoisomerase I (TOP-I) targeting agents with pronounced antitumor activity. In this study, hologram-QSAR, 2D-QSAR and 3D-QSAR models were developed for BCPs on topoisomerase I inbibitory activity and cytotoxicity against seven tumor cell lines including RPMI8402, CPT-K5, P388, CPT45, KB3-1, KBV-1and KBH5.0. The hologram, 2D, and 3D-QS...

QSAR for honey bee acute contact toxicity (amide derivatives) 1.2.Other related models: QSAR for honey bee acute contact toxicity (amine derivatives) QSAR for honey bee acute contact toxicity (ester derivatives) QSAR for honey bee acute contact toxicity (ether derivatives not containing amide groups) 1.3.Software coding the model: QSARModel 3.5.0 Turu 2, Tartu, 51014, Estonia, http://www.molcod...

BACKGROUND QSAR is a widely used method to relate chemical structures to responses or properties based on experimental observations. Much effort has been made to evaluate and validate the statistical modeling in QSAR, but these analyses treat the dataset as fixed. An overlooked but highly important issue is the validation of the setup of the dataset, which comprises addition of chemical structu...

The ORCHESTRA online questionnaire on "benefits and barriers to the use of QSAR methods" addressed the academic, consultant, regulatory and industry communities potentially interested by QSAR methods in the context of REACH. Replies from more than 60 stakeholders produced some insights on the actual application of QSAR methods, and how to improve their use.Respondents state in majority that the...